1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_micro.inp
5 Output file : 1L2Y_micro.out_GB000
7 Sidechain potential file :
8 /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm
9 SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm
10 Electrostatic potential file :
11 /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm
12 Cumulant coefficient file :
13 /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
14 Torsional parameter file :
15 /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm
16 Double torsional parameter file :
17 /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm
18 SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat
19 Bond & inertia constant file :
20 /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm
21 Bending parameter file :
22 /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm
23 Rotamer parameter file :
24 /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm
26 /users/aks255/newUNRES/unres/PARAM/patterns.cart
27 --------------------------------------------------------------------------------
28 ********************************************************************************
29 United-residue force field calculation - parallel job.
30 ********************************************************************************
31 ### LAST MODIFIED 03/28/12 23:29 by czarek
32 ++++ Compile info ++++
34 compiled Thu Jul 5 05:49:13 2012
35 compiled by jal47@matrix.chem.cornell.edu
37 OS release: 2.6.34.9-69.fc13.x86_64
38 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
40 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
43 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
44 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
45 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
46 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
47 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
50 object = unres.o arcos.o cartprint.o chainbuild...
51 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
52 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
53 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
54 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
55 ++++ End of compile info ++++
56 Start reading THETA_PDB
59 Potential is GB , exponents are 6 12
61 Disulfide bridge parameters:
62 S-S bridge energy: -5.50
63 d0cm: 3.78 akcm: 15.10
64 akth: 11.00 akct: 12.00
65 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
66 MPI: node= 0 iseed(4)= 0 0 -46
68 ran_num 6.422640197456531E-013
74 Time limit (min): 960.0
76 Library routine used to diagonalize matrices.
78 =========================== Parameters of the MD run ===========================
81 positions: angstrom, time: 48.9 fs
82 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
83 energy: kcal/mol, temperature: K
85 Number of time steps: 1000000
86 Initial time step of numerical integration: 0.10000 natural units
88 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
89 Short-range force cutoff 2.00 lambda 0.30
90 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
91 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
92 Maximum velocity threshold to reduce velocities: 20.00000
93 Frequency of property output: 10000
94 Frequency of coordinate output: 10000
95 Berendsen bath calculation
96 Temperature: 300.00000
97 Coupling constant (tau): 1.00000
98 Momenta will be reset at zero every 1000 steps
99 Velocities will be reset at random every 10000 steps
101 ============================== End of MD run setup =============================
104 Energy-term weights (unscaled):
106 WSCC= 1.000000 (SC-SC)
107 WSCP= 1.233150 (SC-p)
108 WELEC= 0.844760 (p-p electr)
109 WVDWPP= 0.231730 (p-p VDW)
110 WBOND= 1.000000 (stretching)
111 WANG= 0.629540 (bending)
112 WSCLOC= 0.105540 (SC local)
113 WTOR= 1.843160 (torsional)
114 WTORD= 1.265710 (double torsional)
115 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
116 WEL_LOC= 0.373570 (multi-body 3-rd order)
117 WCORR4= 0.192120 (multi-body 4th order)
118 WCORR5= 0.000000 (multi-body 5th order)
119 WCORR6= 0.000000 (multi-body 6th order)
120 WSCCOR= 0.000000 (back-scloc correlation)
121 WTURN3= 1.403230 (turns, 3rd order)
122 WTURN4= 0.646730 (turns, 4th order)
123 WTURN6= 0.000000 (turns, 6th order)
125 Hydrogen-bonding correlation between contact pairs of peptide groups
127 Scaling factor of 1,4 SC-p interactions: 0.400
128 General scaling factor of SC-p interactions: 1.000
130 Energy-term weights (scaled):
132 WSCC= 1.000000 (SC-SC)
133 WSCP= 1.233150 (SC-p)
134 WELEC= 0.844760 (p-p electr)
135 WVDWPP= 0.231730 (p-p VDW)
136 WBOND= 1.000000 (stretching)
137 WANG= 0.629540 (bending)
138 WSCLOC= 0.105540 (SC local)
139 WTOR= 1.843160 (torsional)
140 WTORD= 1.265710 (double torsional)
141 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
142 WEL_LOC= 0.373570 (multi-body 3-rd order)
143 WCORR4= 0.192120 (multi-body 4th order)
144 WCORR5= 0.000000 (multi-body 5th order)
145 WCORR6= 0.000000 (multi-body 6th order)
146 WSCCOR= 0.000000 (back-scloc correlatkion)
147 WTURN3= 1.403230 (turns, 3rd order)
148 WTURN4= 0.646730 (turns, 4th order)
149 WTURN6= 0.000000 (turns, 6th order)
150 Reference temperature for weights calculation: 300.000000000000
151 Parameters of the SS-bond potential:
152 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
153 11.0000000000000 AKCT 12.0000000000000
154 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
156 EBR -5.50000000000000
157 PDB data will be read from file ../../../1L2Y.pdb
159 Backbone and SC coordinates as read from the PDB
160 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
161 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
162 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
163 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
164 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
165 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
166 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
167 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
168 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
169 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
170 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
171 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
172 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
173 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
174 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
175 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
176 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
177 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
178 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
179 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
180 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
181 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
182 nsup= 20 nstart_sup= 2
206 Boundaries in phi angle sampling:
230 nsup= 20 nstart_sup= 2 nstart_seq= 2
231 NZ_START= 2 NZ_END= 21
233 Contact order: 0.308441558441558
234 Shifting contacts: 2 2
249 Extended chain initial geometry.
251 Geometry of the virtual chain.
252 Res d Theta Gamma Dsc Alpha Beta
253 D 1 0.000 0.000 0.000 0.000 0.000 0.000
254 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
255 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
256 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
257 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
258 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
259 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
260 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
261 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
262 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
263 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
264 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
265 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
266 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
267 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
268 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
269 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
270 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
271 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
272 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
273 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
274 D 22 3.800 90.000 180.000 0.000 0.000 0.000
277 ********************************************************************************
278 Processor 0: end reading molecular data.
279 ********************************************************************************
282 Mesoscopic molecular dynamics (MD) calculation.
284 ********************************************************************************
287 ====================MD calculation start====================
288 Initial velocities randomly generated
290 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000
291 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
292 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778
293 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342
294 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277
295 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707
296 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511
297 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531
298 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722
299 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594
300 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329
301 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000
302 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000
303 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057
304 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398
305 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655
306 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000
307 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245
308 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907
309 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978
310 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270
311 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957
312 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
313 Calling the zero-angular momentum subroutine
314 vcm right after adjustment:
315 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018
318 alpha-carbon coordinates centroid coordinates
320 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
321 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
322 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
323 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
324 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
325 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
326 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
327 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
328 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
329 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
330 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
331 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
332 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
333 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
334 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
335 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
336 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
337 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
338 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
339 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
340 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
341 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
343 Geometry of the virtual chain.
344 Res d Theta Gamma Dsc Alpha Beta
345 D 1 0.000 0.000 0.000 0.000 0.000 0.000
346 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
347 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
348 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
349 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
350 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
351 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
352 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
353 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
354 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
355 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
356 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
357 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
358 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
359 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
360 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
361 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
362 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
363 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
364 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
365 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
366 D 22 3.800 90.000 180.000 0.000 180.000 180.000
367 Potential energy and its components
369 Virtual-chain energies:
371 EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC)
372 EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p)
373 EES= -7.520330E+00 WEIGHT= 8.447600D-01 (p-p)
374 EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW)
375 ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching)
376 EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending)
377 ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local)
378 ETORS= 2.664535E-15 WEIGHT= 1.843160D+00 (torsional)
379 ETORSD= -2.547586E+00 WEIGHT= 1.265710D+00 (double torsional)
380 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
381 ECORR4= -4.501075E+00 WEIGHT= 1.921200D-01 (multi-body)
382 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
383 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
384 EELLO= 2.197932E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
385 ETURN3= -1.258124E+00 WEIGHT= 1.403230D+00 (turns, 3rd order)
386 ETURN4= 9.498513E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
387 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
388 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
389 EDIHC= 0.000000E+00 (dihedral angle constraints)
390 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
391 UCONST= 0.000000E+00 (Constraint energy)
392 ETOT= 1.150741E+02 (total)
395 Kinetic energy 3.16218E+01
396 potential energy 1.15074E+02
397 total energy 1.46696E+02
399 maximum acceleration 4.85027E+00
401 Momenta zeroed out, time 99.90
402 Momenta zeroed out, time 199.90
403 Momenta zeroed out, time 299.90
404 Momenta zeroed out, time 399.90
405 Momenta zeroed out, time 499.90
406 Momenta zeroed out, time 599.90
407 Momenta zeroed out, time 699.90
408 Momenta zeroed out, time 799.90
409 Momenta zeroed out, time 899.90
410 Velocities reset to random values, time 999.90
411 Momenta zeroed out, time 999.90
412 Momenta zeroed out, time 1099.90
413 Momenta zeroed out, time 1199.90
414 Momenta zeroed out, time 1299.90
415 Momenta zeroed out, time 1399.90
416 Momenta zeroed out, time 1499.90
417 Momenta zeroed out, time 1599.90
418 Momenta zeroed out, time 1699.90
419 Momenta zeroed out, time 1799.90
420 Momenta zeroed out, time 1899.90
421 Velocities reset to random values, time 1999.90
422 Momenta zeroed out, time 1999.90
423 Momenta zeroed out, time 2099.90
424 Momenta zeroed out, time 2199.90
425 Momenta zeroed out, time 2299.90
426 Momenta zeroed out, time 2399.90
427 Momenta zeroed out, time 2499.90
428 Momenta zeroed out, time 2599.90
429 Momenta zeroed out, time 2699.90
430 Momenta zeroed out, time 2799.90
431 Momenta zeroed out, time 2899.90
432 Velocities reset to random values, time 2999.90
433 Momenta zeroed out, time 2999.90
434 Momenta zeroed out, time 3099.90
435 Momenta zeroed out, time 3199.90
436 Momenta zeroed out, time 3299.90
437 Momenta zeroed out, time 3399.90
438 Momenta zeroed out, time 3499.90
439 Momenta zeroed out, time 3599.90
440 Momenta zeroed out, time 3699.90
441 Momenta zeroed out, time 3799.90
442 Momenta zeroed out, time 3899.90
443 Velocities reset to random values, time 3999.90
444 Momenta zeroed out, time 3999.90
445 Momenta zeroed out, time 4099.90
446 Momenta zeroed out, time 4199.90
447 Momenta zeroed out, time 4299.90
448 Momenta zeroed out, time 4399.90
449 Momenta zeroed out, time 4499.90
450 Momenta zeroed out, time 4599.90
451 Momenta zeroed out, time 4699.90
452 Momenta zeroed out, time 4799.90
453 Momenta zeroed out, time 4899.90
454 Velocities reset to random values, time 4999.90
455 Momenta zeroed out, time 4999.90
456 Momenta zeroed out, time 5099.90
457 Momenta zeroed out, time 5199.90
458 Momenta zeroed out, time 5299.90
459 Momenta zeroed out, time 5399.90
460 Momenta zeroed out, time 5499.90
461 Momenta zeroed out, time 5599.90
462 Momenta zeroed out, time 5699.90
463 Momenta zeroed out, time 5799.90
464 Momenta zeroed out, time 5899.90
465 Velocities reset to random values, time 5999.90
466 Momenta zeroed out, time 5999.90
467 Momenta zeroed out, time 6099.90
468 Momenta zeroed out, time 6199.90
469 Momenta zeroed out, time 6299.90
470 Momenta zeroed out, time 6399.90
471 Momenta zeroed out, time 6499.90
472 Momenta zeroed out, time 6599.90
473 Momenta zeroed out, time 6699.90
474 Momenta zeroed out, time 6799.90
475 Momenta zeroed out, time 6899.90
476 Velocities reset to random values, time 6999.90
477 Momenta zeroed out, time 6999.90
478 Momenta zeroed out, time 7099.90
479 Momenta zeroed out, time 7199.90
480 Momenta zeroed out, time 7299.90
481 Momenta zeroed out, time 7399.90
482 Momenta zeroed out, time 7499.90
483 Momenta zeroed out, time 7599.90
484 Momenta zeroed out, time 7699.90
485 Momenta zeroed out, time 7799.90
486 Momenta zeroed out, time 7899.90
487 Velocities reset to random values, time 7999.90
488 Momenta zeroed out, time 7999.90
489 Momenta zeroed out, time 8099.90
490 Momenta zeroed out, time 8199.90
491 Momenta zeroed out, time 8299.90
492 Momenta zeroed out, time 8399.90
493 Momenta zeroed out, time 8499.90
494 Momenta zeroed out, time 8599.90
495 Momenta zeroed out, time 8699.90
496 Momenta zeroed out, time 8799.90
497 Momenta zeroed out, time 8899.90
498 Velocities reset to random values, time 8999.90
499 Momenta zeroed out, time 8999.90
500 Momenta zeroed out, time 9099.90
501 Momenta zeroed out, time 9199.90
502 Momenta zeroed out, time 9299.90
503 Momenta zeroed out, time 9399.90
504 Momenta zeroed out, time 9499.90
505 Momenta zeroed out, time 9599.90
506 Momenta zeroed out, time 9699.90
507 Momenta zeroed out, time 9799.90
508 Momenta zeroed out, time 9899.90
509 Velocities reset to random values, time 9999.90
510 Momenta zeroed out, time 9999.90
511 Momenta zeroed out, time 10099.90
512 Momenta zeroed out, time 10199.90
513 Momenta zeroed out, time 10299.90
514 Momenta zeroed out, time 10399.90
515 Momenta zeroed out, time 10499.90
516 Momenta zeroed out, time 10599.90
517 Momenta zeroed out, time 10699.90
518 Momenta zeroed out, time 10799.90
519 Momenta zeroed out, time 10899.90
520 Velocities reset to random values, time 10999.90
521 Momenta zeroed out, time 10999.90
522 Momenta zeroed out, time 11099.90
523 Momenta zeroed out, time 11199.90
524 Momenta zeroed out, time 11299.90
525 Momenta zeroed out, time 11399.90
526 Momenta zeroed out, time 11499.90
527 Momenta zeroed out, time 11599.90
528 Momenta zeroed out, time 11699.90
529 Momenta zeroed out, time 11799.90
530 Momenta zeroed out, time 11899.90
531 Velocities reset to random values, time 11999.90
532 Momenta zeroed out, time 11999.90
533 Momenta zeroed out, time 12099.90
534 Momenta zeroed out, time 12199.90
535 Momenta zeroed out, time 12299.90
536 Momenta zeroed out, time 12399.90
537 Momenta zeroed out, time 12499.90
538 Momenta zeroed out, time 12599.90
539 Momenta zeroed out, time 12699.90
540 Momenta zeroed out, time 12799.90
541 Momenta zeroed out, time 12899.90
542 Velocities reset to random values, time 12999.90
543 Momenta zeroed out, time 12999.90
544 Momenta zeroed out, time 13099.90
545 Momenta zeroed out, time 13199.90
546 Momenta zeroed out, time 13299.90
547 Momenta zeroed out, time 13399.90
548 Momenta zeroed out, time 13499.90
549 Momenta zeroed out, time 13599.90
550 Momenta zeroed out, time 13699.90
551 Momenta zeroed out, time 13799.90
552 Momenta zeroed out, time 13899.90
553 Velocities reset to random values, time 13999.90
554 Momenta zeroed out, time 13999.90
555 Momenta zeroed out, time 14099.90
556 Momenta zeroed out, time 14199.90
557 Momenta zeroed out, time 14299.90
558 Momenta zeroed out, time 14399.90
559 Momenta zeroed out, time 14499.90
560 Momenta zeroed out, time 14599.90
561 Momenta zeroed out, time 14699.90
562 Momenta zeroed out, time 14799.90
563 Momenta zeroed out, time 14899.90
564 Velocities reset to random values, time 14999.90
565 Momenta zeroed out, time 14999.90
566 Momenta zeroed out, time 15099.90
567 Momenta zeroed out, time 15199.90
568 Momenta zeroed out, time 15299.90
569 Momenta zeroed out, time 15399.90
570 Momenta zeroed out, time 15499.90
571 Momenta zeroed out, time 15599.90
572 Momenta zeroed out, time 15699.90
573 Momenta zeroed out, time 15799.90
574 Momenta zeroed out, time 15899.90
575 Velocities reset to random values, time 15999.90
576 Momenta zeroed out, time 15999.90
577 Momenta zeroed out, time 16099.90
578 Momenta zeroed out, time 16199.90
579 Momenta zeroed out, time 16299.90
580 Momenta zeroed out, time 16399.90
581 Momenta zeroed out, time 16499.90
582 Momenta zeroed out, time 16599.90
583 Momenta zeroed out, time 16699.90
584 Momenta zeroed out, time 16799.90
585 Momenta zeroed out, time 16899.90
586 Velocities reset to random values, time 16999.90
587 Momenta zeroed out, time 16999.90
588 Momenta zeroed out, time 17099.90
589 Momenta zeroed out, time 17199.90
590 Momenta zeroed out, time 17299.90
591 Momenta zeroed out, time 17399.90
592 Momenta zeroed out, time 17499.90
593 Momenta zeroed out, time 17599.90
594 Momenta zeroed out, time 17699.90
595 Momenta zeroed out, time 17799.90
596 Momenta zeroed out, time 17899.90
597 Velocities reset to random values, time 17999.90
598 Momenta zeroed out, time 17999.90
599 Momenta zeroed out, time 18099.90
600 Momenta zeroed out, time 18199.90
601 Momenta zeroed out, time 18299.90
602 Momenta zeroed out, time 18399.90
603 Momenta zeroed out, time 18499.90
604 Momenta zeroed out, time 18599.90
605 Momenta zeroed out, time 18699.90
606 Momenta zeroed out, time 18799.90
607 Momenta zeroed out, time 18899.90
608 Velocities reset to random values, time 18999.90
609 Momenta zeroed out, time 18999.90
610 Momenta zeroed out, time 19099.90
611 Momenta zeroed out, time 19199.90
612 Momenta zeroed out, time 19299.90
613 Momenta zeroed out, time 19399.90
614 Momenta zeroed out, time 19499.90
615 Momenta zeroed out, time 19599.90
616 Momenta zeroed out, time 19699.90
617 Momenta zeroed out, time 19799.90
618 Momenta zeroed out, time 19899.90
619 Velocities reset to random values, time 19999.90
620 Momenta zeroed out, time 19999.90
621 Momenta zeroed out, time 20099.90
622 Momenta zeroed out, time 20199.90
623 Momenta zeroed out, time 20299.90
624 Momenta zeroed out, time 20399.90
625 Momenta zeroed out, time 20499.90
626 Momenta zeroed out, time 20599.90
627 Momenta zeroed out, time 20699.90
628 Momenta zeroed out, time 20799.90
629 Momenta zeroed out, time 20899.90
630 Velocities reset to random values, time 20999.90
631 Momenta zeroed out, time 20999.90
632 Momenta zeroed out, time 21099.90
633 Momenta zeroed out, time 21199.90
634 Momenta zeroed out, time 21299.90
635 Momenta zeroed out, time 21399.90
636 Momenta zeroed out, time 21499.90
637 Momenta zeroed out, time 21599.90
638 Momenta zeroed out, time 21699.90
639 Momenta zeroed out, time 21799.90
640 Momenta zeroed out, time 21899.90
641 Velocities reset to random values, time 21999.90
642 Momenta zeroed out, time 21999.90
643 Momenta zeroed out, time 22099.90
644 Momenta zeroed out, time 22199.90
645 Momenta zeroed out, time 22299.90
646 Momenta zeroed out, time 22399.90
647 Momenta zeroed out, time 22499.90
648 Momenta zeroed out, time 22599.90
649 Momenta zeroed out, time 22699.90
650 Momenta zeroed out, time 22799.90
651 Momenta zeroed out, time 22899.90
652 Velocities reset to random values, time 22999.90
653 Momenta zeroed out, time 22999.90
654 Momenta zeroed out, time 23099.90
655 Momenta zeroed out, time 23199.90
656 Momenta zeroed out, time 23299.90
657 Momenta zeroed out, time 23399.90
658 Momenta zeroed out, time 23499.90
659 Momenta zeroed out, time 23599.90
660 Momenta zeroed out, time 23699.90
661 Momenta zeroed out, time 23799.90
662 Momenta zeroed out, time 23899.90
663 Velocities reset to random values, time 23999.90
664 Momenta zeroed out, time 23999.90
665 Momenta zeroed out, time 24099.90
666 Momenta zeroed out, time 24199.90
667 Momenta zeroed out, time 24299.90
668 Momenta zeroed out, time 24399.90
669 Momenta zeroed out, time 24499.90
670 Momenta zeroed out, time 24599.90
671 Momenta zeroed out, time 24699.90
672 Momenta zeroed out, time 24799.90
673 Momenta zeroed out, time 24899.90
674 Velocities reset to random values, time 24999.90
675 Momenta zeroed out, time 24999.90
676 Momenta zeroed out, time 25099.90
677 Momenta zeroed out, time 25199.90
678 Momenta zeroed out, time 25299.90
679 Momenta zeroed out, time 25399.90
680 Momenta zeroed out, time 25499.90
681 Momenta zeroed out, time 25599.90
682 Momenta zeroed out, time 25699.90
683 Momenta zeroed out, time 25799.90
684 Momenta zeroed out, time 25899.90
685 Velocities reset to random values, time 25999.90
686 Momenta zeroed out, time 25999.90
687 Momenta zeroed out, time 26099.90
688 Momenta zeroed out, time 26199.90
689 Momenta zeroed out, time 26299.90
690 Momenta zeroed out, time 26399.90
691 Momenta zeroed out, time 26499.90
692 Momenta zeroed out, time 26599.90
693 Momenta zeroed out, time 26699.90
694 Momenta zeroed out, time 26799.90
695 Momenta zeroed out, time 26899.90
696 Velocities reset to random values, time 26999.90
697 Momenta zeroed out, time 26999.90
698 Momenta zeroed out, time 27099.90
699 Momenta zeroed out, time 27199.90
700 Momenta zeroed out, time 27299.90
701 Momenta zeroed out, time 27399.90
702 Momenta zeroed out, time 27499.90
703 Momenta zeroed out, time 27599.90
704 Momenta zeroed out, time 27699.90
705 Momenta zeroed out, time 27799.90
706 Momenta zeroed out, time 27899.90
707 Velocities reset to random values, time 27999.90
708 Momenta zeroed out, time 27999.90
709 Momenta zeroed out, time 28099.90
710 Momenta zeroed out, time 28199.90
711 Momenta zeroed out, time 28299.90
712 Momenta zeroed out, time 28399.90
713 Momenta zeroed out, time 28499.90
714 Momenta zeroed out, time 28599.90
715 Momenta zeroed out, time 28699.90
716 Momenta zeroed out, time 28799.90
717 Momenta zeroed out, time 28899.90
718 Velocities reset to random values, time 28999.90
719 Momenta zeroed out, time 28999.90
720 Momenta zeroed out, time 29099.90
721 Momenta zeroed out, time 29199.90
722 Momenta zeroed out, time 29299.90
723 Momenta zeroed out, time 29399.90
724 Momenta zeroed out, time 29499.90
725 Momenta zeroed out, time 29599.90
726 Momenta zeroed out, time 29699.90
727 Momenta zeroed out, time 29799.90
728 Momenta zeroed out, time 29899.90
729 Velocities reset to random values, time 29999.90
730 Momenta zeroed out, time 29999.90
731 Momenta zeroed out, time 30099.90
732 Momenta zeroed out, time 30199.90
733 Momenta zeroed out, time 30299.90
734 Momenta zeroed out, time 30399.90
735 Momenta zeroed out, time 30499.90
736 Momenta zeroed out, time 30599.90
737 Momenta zeroed out, time 30699.90
738 Momenta zeroed out, time 30799.90
739 Momenta zeroed out, time 30899.90
740 Velocities reset to random values, time 30999.90
741 Momenta zeroed out, time 30999.90
742 Momenta zeroed out, time 31099.90
743 Momenta zeroed out, time 31199.90
744 Momenta zeroed out, time 31299.90
745 Momenta zeroed out, time 31399.90
746 Momenta zeroed out, time 31499.90
747 Momenta zeroed out, time 31599.90
748 Momenta zeroed out, time 31699.90
749 Momenta zeroed out, time 31799.90
750 Momenta zeroed out, time 31899.90
751 Velocities reset to random values, time 31999.90
752 Momenta zeroed out, time 31999.90
753 Momenta zeroed out, time 32099.90
754 Momenta zeroed out, time 32199.90
755 Momenta zeroed out, time 32299.90
756 Momenta zeroed out, time 32399.90
757 Momenta zeroed out, time 32499.90
758 Momenta zeroed out, time 32599.90
759 Momenta zeroed out, time 32699.90
760 Momenta zeroed out, time 32799.90
761 Momenta zeroed out, time 32899.90
762 Velocities reset to random values, time 32999.90
763 Momenta zeroed out, time 32999.90
764 Momenta zeroed out, time 33099.90
765 Momenta zeroed out, time 33199.90
766 Momenta zeroed out, time 33299.90
767 Momenta zeroed out, time 33399.90
768 Momenta zeroed out, time 33499.90
769 Momenta zeroed out, time 33599.90
770 Momenta zeroed out, time 33699.90
771 Momenta zeroed out, time 33799.90
772 Momenta zeroed out, time 33899.90
773 Velocities reset to random values, time 33999.90
774 Momenta zeroed out, time 33999.90
775 Momenta zeroed out, time 34099.90
776 Momenta zeroed out, time 34199.90
777 Momenta zeroed out, time 34299.90
778 Momenta zeroed out, time 34399.90
779 Momenta zeroed out, time 34499.90
780 Momenta zeroed out, time 34599.90
781 Momenta zeroed out, time 34699.90
782 Momenta zeroed out, time 34799.90
783 Momenta zeroed out, time 34899.90
784 Velocities reset to random values, time 34999.90
785 Momenta zeroed out, time 34999.90
786 Momenta zeroed out, time 35099.90
787 Momenta zeroed out, time 35199.90
788 Momenta zeroed out, time 35299.90
789 Momenta zeroed out, time 35399.90
790 Momenta zeroed out, time 35499.90
791 Momenta zeroed out, time 35599.90
792 Momenta zeroed out, time 35699.90
793 Momenta zeroed out, time 35799.90
794 Momenta zeroed out, time 35899.90
795 Velocities reset to random values, time 35999.90
796 Momenta zeroed out, time 35999.90
797 Momenta zeroed out, time 36099.90
798 Momenta zeroed out, time 36199.90
799 Momenta zeroed out, time 36299.90
800 Momenta zeroed out, time 36399.90
801 Momenta zeroed out, time 36499.90
802 Momenta zeroed out, time 36599.90
803 Momenta zeroed out, time 36699.90
804 Momenta zeroed out, time 36799.90
805 Momenta zeroed out, time 36899.90
806 Velocities reset to random values, time 36999.90
807 Momenta zeroed out, time 36999.90
808 Momenta zeroed out, time 37099.90
809 Momenta zeroed out, time 37199.90
810 Momenta zeroed out, time 37299.90
811 Momenta zeroed out, time 37399.90
812 Momenta zeroed out, time 37499.90
813 Momenta zeroed out, time 37599.90
814 Momenta zeroed out, time 37699.90
815 Momenta zeroed out, time 37799.90
816 Momenta zeroed out, time 37899.90
817 Velocities reset to random values, time 37999.90
818 Momenta zeroed out, time 37999.90
819 Momenta zeroed out, time 38099.90
820 Momenta zeroed out, time 38199.90
821 Momenta zeroed out, time 38299.90
822 Momenta zeroed out, time 38399.90
823 Momenta zeroed out, time 38499.90
824 Momenta zeroed out, time 38599.90
825 Momenta zeroed out, time 38699.90
826 Momenta zeroed out, time 38799.90
827 Momenta zeroed out, time 38899.90
828 Velocities reset to random values, time 38999.90
829 Momenta zeroed out, time 38999.90
830 Momenta zeroed out, time 39099.90
831 Momenta zeroed out, time 39199.90
832 Momenta zeroed out, time 39299.90
833 Momenta zeroed out, time 39399.90
834 Momenta zeroed out, time 39499.90
835 Momenta zeroed out, time 39599.90
836 Momenta zeroed out, time 39699.90
837 Momenta zeroed out, time 39799.90
838 Momenta zeroed out, time 39899.90
839 Velocities reset to random values, time 39999.90
840 Momenta zeroed out, time 39999.90
841 Momenta zeroed out, time 40099.90
842 Momenta zeroed out, time 40199.90
843 Momenta zeroed out, time 40299.90
844 Momenta zeroed out, time 40399.90
845 Momenta zeroed out, time 40499.90
846 Momenta zeroed out, time 40599.90
847 Momenta zeroed out, time 40699.90
848 Momenta zeroed out, time 40799.90
849 Momenta zeroed out, time 40899.90
850 Velocities reset to random values, time 40999.90
851 Momenta zeroed out, time 40999.90
852 Momenta zeroed out, time 41099.90
853 Momenta zeroed out, time 41199.90
854 Momenta zeroed out, time 41299.90
855 Momenta zeroed out, time 41399.90
856 Momenta zeroed out, time 41499.90
857 Momenta zeroed out, time 41599.90
858 Momenta zeroed out, time 41699.90
859 Momenta zeroed out, time 41799.90
860 Momenta zeroed out, time 41899.90
861 Velocities reset to random values, time 41999.90
862 Momenta zeroed out, time 41999.90
863 Momenta zeroed out, time 42099.90
864 Momenta zeroed out, time 42199.90
865 Momenta zeroed out, time 42299.90
866 Momenta zeroed out, time 42399.90
867 Momenta zeroed out, time 42499.90
868 Momenta zeroed out, time 42599.90
869 Momenta zeroed out, time 42699.90
870 Momenta zeroed out, time 42799.90
871 Momenta zeroed out, time 42899.90
872 Velocities reset to random values, time 42999.90
873 Momenta zeroed out, time 42999.90
874 Momenta zeroed out, time 43099.90
875 Momenta zeroed out, time 43199.90
876 Momenta zeroed out, time 43299.90
877 Momenta zeroed out, time 43399.90
878 Momenta zeroed out, time 43499.90
879 Momenta zeroed out, time 43599.90
880 Momenta zeroed out, time 43699.90
881 Momenta zeroed out, time 43799.90
882 Momenta zeroed out, time 43899.90
883 Velocities reset to random values, time 43999.90
884 Momenta zeroed out, time 43999.90
885 Momenta zeroed out, time 44099.90
886 Momenta zeroed out, time 44199.90
887 Momenta zeroed out, time 44299.90
888 Momenta zeroed out, time 44399.90
889 Momenta zeroed out, time 44499.90
890 Momenta zeroed out, time 44599.90
891 Momenta zeroed out, time 44699.90
892 Momenta zeroed out, time 44799.90
893 Momenta zeroed out, time 44899.90
894 Velocities reset to random values, time 44999.90
895 Momenta zeroed out, time 44999.90
896 Momenta zeroed out, time 45099.90
897 Momenta zeroed out, time 45199.90
898 Momenta zeroed out, time 45299.90
899 Momenta zeroed out, time 45399.90
900 Momenta zeroed out, time 45499.90
901 Momenta zeroed out, time 45599.90
902 Momenta zeroed out, time 45699.90
903 Momenta zeroed out, time 45799.90
904 Momenta zeroed out, time 45899.90
905 Velocities reset to random values, time 45999.90
906 Momenta zeroed out, time 45999.90
907 Momenta zeroed out, time 46099.90
908 Momenta zeroed out, time 46199.90
909 Momenta zeroed out, time 46299.90
910 Momenta zeroed out, time 46399.90
911 Momenta zeroed out, time 46499.90
912 Momenta zeroed out, time 46599.90
913 Momenta zeroed out, time 46699.90
914 Momenta zeroed out, time 46799.90
915 Momenta zeroed out, time 46899.90
916 Velocities reset to random values, time 46999.90
917 Momenta zeroed out, time 46999.90
918 Momenta zeroed out, time 47099.90
919 Momenta zeroed out, time 47199.90
920 Momenta zeroed out, time 47299.90
921 Momenta zeroed out, time 47399.90
922 Momenta zeroed out, time 47499.90
923 Momenta zeroed out, time 47599.90
924 Momenta zeroed out, time 47699.90
925 Momenta zeroed out, time 47799.90
926 Momenta zeroed out, time 47899.90
927 Velocities reset to random values, time 47999.90
928 Momenta zeroed out, time 47999.90
929 Momenta zeroed out, time 48099.90
930 Momenta zeroed out, time 48199.90
931 Momenta zeroed out, time 48299.90
932 Momenta zeroed out, time 48399.90
933 Momenta zeroed out, time 48499.90
934 Momenta zeroed out, time 48599.90
935 Momenta zeroed out, time 48699.90
936 Momenta zeroed out, time 48799.90
937 Momenta zeroed out, time 48899.90
938 Velocities reset to random values, time 48999.90
939 Momenta zeroed out, time 48999.90
940 Momenta zeroed out, time 49099.90
941 Momenta zeroed out, time 49199.90
942 Momenta zeroed out, time 49299.90
943 Momenta zeroed out, time 49399.90
944 Momenta zeroed out, time 49499.90
945 Momenta zeroed out, time 49599.90
946 Momenta zeroed out, time 49699.90
947 Momenta zeroed out, time 49799.90
948 Momenta zeroed out, time 49899.90
949 Velocities reset to random values, time 49999.90
950 Momenta zeroed out, time 49999.90
951 Momenta zeroed out, time 50099.90
952 Momenta zeroed out, time 50199.90
953 Momenta zeroed out, time 50299.90
954 Momenta zeroed out, time 50399.90
955 Momenta zeroed out, time 50499.90
956 Momenta zeroed out, time 50599.90
957 Momenta zeroed out, time 50699.90
958 Momenta zeroed out, time 50799.90
959 Momenta zeroed out, time 50899.90
960 Velocities reset to random values, time 50999.90
961 Momenta zeroed out, time 50999.90
962 Momenta zeroed out, time 51099.90
963 Momenta zeroed out, time 51199.90
964 Momenta zeroed out, time 51299.90
965 Momenta zeroed out, time 51399.90
966 Momenta zeroed out, time 51499.90
967 Momenta zeroed out, time 51599.90
968 Momenta zeroed out, time 51699.90
969 Momenta zeroed out, time 51799.90
970 Momenta zeroed out, time 51899.90
971 Velocities reset to random values, time 51999.90
972 Momenta zeroed out, time 51999.90
973 Momenta zeroed out, time 52099.90
974 Momenta zeroed out, time 52199.90
975 Momenta zeroed out, time 52299.90
976 Momenta zeroed out, time 52399.90
977 Momenta zeroed out, time 52499.90
978 Momenta zeroed out, time 52599.90
979 Momenta zeroed out, time 52699.90
980 Momenta zeroed out, time 52799.90
981 Momenta zeroed out, time 52899.90
982 Velocities reset to random values, time 52999.90
983 Momenta zeroed out, time 52999.90
984 Momenta zeroed out, time 53099.90
985 Momenta zeroed out, time 53199.90
986 Momenta zeroed out, time 53299.90
987 Momenta zeroed out, time 53399.90
988 Momenta zeroed out, time 53499.90
989 Momenta zeroed out, time 53599.90
990 Momenta zeroed out, time 53699.90
991 Momenta zeroed out, time 53799.90
992 Momenta zeroed out, time 53899.90
993 Velocities reset to random values, time 53999.90
994 Momenta zeroed out, time 53999.90
995 Momenta zeroed out, time 54099.90
996 Momenta zeroed out, time 54199.90
997 Momenta zeroed out, time 54299.90
998 Momenta zeroed out, time 54399.90
999 Momenta zeroed out, time 54499.90
1000 Momenta zeroed out, time 54599.90
1001 Momenta zeroed out, time 54699.90
1002 Momenta zeroed out, time 54799.90
1003 Momenta zeroed out, time 54899.90
1004 Velocities reset to random values, time 54999.90
1005 Momenta zeroed out, time 54999.90
1006 Momenta zeroed out, time 55099.90
1007 Momenta zeroed out, time 55199.90
1008 Momenta zeroed out, time 55299.90
1009 Momenta zeroed out, time 55399.90
1010 Momenta zeroed out, time 55499.90
1011 Momenta zeroed out, time 55599.90
1012 Momenta zeroed out, time 55699.90
1013 Momenta zeroed out, time 55799.90
1014 Momenta zeroed out, time 55899.90
1015 Velocities reset to random values, time 55999.90
1016 Momenta zeroed out, time 55999.90
1017 Momenta zeroed out, time 56099.90
1018 Momenta zeroed out, time 56199.90
1019 Momenta zeroed out, time 56299.90
1020 Momenta zeroed out, time 56399.90
1021 Momenta zeroed out, time 56499.90
1022 Momenta zeroed out, time 56599.90
1023 Momenta zeroed out, time 56699.90
1024 Momenta zeroed out, time 56799.90
1025 Momenta zeroed out, time 56899.90
1026 Velocities reset to random values, time 56999.90
1027 Momenta zeroed out, time 56999.90
1028 Momenta zeroed out, time 57099.90
1029 Momenta zeroed out, time 57199.90
1030 Momenta zeroed out, time 57299.90
1031 Momenta zeroed out, time 57399.90
1032 Momenta zeroed out, time 57499.90
1033 Momenta zeroed out, time 57599.90
1034 Momenta zeroed out, time 57699.90
1035 Momenta zeroed out, time 57799.90
1036 Momenta zeroed out, time 57899.90
1037 Velocities reset to random values, time 57999.90
1038 Momenta zeroed out, time 57999.90
1039 Momenta zeroed out, time 58099.90
1040 Momenta zeroed out, time 58199.90
1041 Momenta zeroed out, time 58299.90
1042 Momenta zeroed out, time 58399.90
1043 Momenta zeroed out, time 58499.90
1044 Momenta zeroed out, time 58599.90
1045 Momenta zeroed out, time 58699.90
1046 Momenta zeroed out, time 58799.90
1047 Momenta zeroed out, time 58899.90
1048 Velocities reset to random values, time 58999.90
1049 Momenta zeroed out, time 58999.90
1050 Momenta zeroed out, time 59099.90
1051 Momenta zeroed out, time 59199.90
1052 Momenta zeroed out, time 59299.90
1053 Momenta zeroed out, time 59399.90
1054 Momenta zeroed out, time 59499.90
1055 Momenta zeroed out, time 59599.90
1056 Momenta zeroed out, time 59699.90
1057 Momenta zeroed out, time 59799.90
1058 Momenta zeroed out, time 59899.90
1059 Velocities reset to random values, time 59999.90
1060 Momenta zeroed out, time 59999.90
1061 Momenta zeroed out, time 60099.90
1062 Momenta zeroed out, time 60199.90
1063 Momenta zeroed out, time 60299.90
1064 Momenta zeroed out, time 60399.90
1065 Momenta zeroed out, time 60499.90
1066 Momenta zeroed out, time 60599.90
1067 Momenta zeroed out, time 60699.90
1068 Momenta zeroed out, time 60799.90
1069 Momenta zeroed out, time 60899.90
1070 Velocities reset to random values, time 60999.90
1071 Momenta zeroed out, time 60999.90
1072 Momenta zeroed out, time 61099.90
1073 Momenta zeroed out, time 61199.90
1074 Momenta zeroed out, time 61299.90
1075 Momenta zeroed out, time 61399.90
1076 Momenta zeroed out, time 61499.90
1077 Momenta zeroed out, time 61599.90
1078 Momenta zeroed out, time 61699.90
1079 Momenta zeroed out, time 61799.90
1080 Momenta zeroed out, time 61899.90
1081 Velocities reset to random values, time 61999.90
1082 Momenta zeroed out, time 61999.90
1083 Momenta zeroed out, time 62099.90
1084 Momenta zeroed out, time 62199.90
1085 Momenta zeroed out, time 62299.90
1086 Momenta zeroed out, time 62399.90
1087 Momenta zeroed out, time 62499.90
1088 Momenta zeroed out, time 62599.90
1089 Momenta zeroed out, time 62699.90
1090 Momenta zeroed out, time 62799.90
1091 Momenta zeroed out, time 62899.90
1092 Velocities reset to random values, time 62999.90
1093 Momenta zeroed out, time 62999.90
1094 Momenta zeroed out, time 63099.90
1095 Momenta zeroed out, time 63199.90
1096 Momenta zeroed out, time 63299.90
1097 Momenta zeroed out, time 63399.90
1098 Momenta zeroed out, time 63499.90
1099 Momenta zeroed out, time 63599.90
1100 Momenta zeroed out, time 63699.90
1101 Momenta zeroed out, time 63799.90
1102 Momenta zeroed out, time 63899.90
1103 Velocities reset to random values, time 63999.90
1104 Momenta zeroed out, time 63999.90
1105 Momenta zeroed out, time 64099.90
1106 Momenta zeroed out, time 64199.90
1107 Momenta zeroed out, time 64299.90
1108 Momenta zeroed out, time 64399.90
1109 Momenta zeroed out, time 64499.90
1110 Momenta zeroed out, time 64599.90
1111 Momenta zeroed out, time 64699.90
1112 Momenta zeroed out, time 64799.90
1113 Momenta zeroed out, time 64899.90
1114 Velocities reset to random values, time 64999.90
1115 Momenta zeroed out, time 64999.90
1116 Momenta zeroed out, time 65099.90
1117 Momenta zeroed out, time 65199.90
1118 Momenta zeroed out, time 65299.90
1119 Momenta zeroed out, time 65399.90
1120 Momenta zeroed out, time 65499.90
1121 Momenta zeroed out, time 65599.90
1122 Momenta zeroed out, time 65699.90
1123 Momenta zeroed out, time 65799.90
1124 Momenta zeroed out, time 65899.90
1125 Velocities reset to random values, time 65999.90
1126 Momenta zeroed out, time 65999.90
1127 Momenta zeroed out, time 66099.90
1128 Momenta zeroed out, time 66199.90
1129 Momenta zeroed out, time 66299.90
1130 Momenta zeroed out, time 66399.90
1131 Momenta zeroed out, time 66499.90
1132 Momenta zeroed out, time 66599.90
1133 Momenta zeroed out, time 66699.90
1134 Momenta zeroed out, time 66799.90
1135 Momenta zeroed out, time 66899.90
1136 Velocities reset to random values, time 66999.90
1137 Momenta zeroed out, time 66999.90
1138 Momenta zeroed out, time 67099.90
1139 Momenta zeroed out, time 67199.90
1140 Momenta zeroed out, time 67299.90
1141 Momenta zeroed out, time 67399.90
1142 Momenta zeroed out, time 67499.90
1143 Momenta zeroed out, time 67599.90
1144 Momenta zeroed out, time 67699.90
1145 Momenta zeroed out, time 67799.90
1146 Momenta zeroed out, time 67899.90
1147 Velocities reset to random values, time 67999.90
1148 Momenta zeroed out, time 67999.90
1149 Momenta zeroed out, time 68099.90
1150 Momenta zeroed out, time 68199.90
1151 Momenta zeroed out, time 68299.90
1152 Momenta zeroed out, time 68399.90
1153 Momenta zeroed out, time 68499.90
1154 Momenta zeroed out, time 68599.90
1155 Momenta zeroed out, time 68699.90
1156 Momenta zeroed out, time 68799.90
1157 Momenta zeroed out, time 68899.90
1158 Velocities reset to random values, time 68999.90
1159 Momenta zeroed out, time 68999.90
1160 Momenta zeroed out, time 69099.90
1161 Momenta zeroed out, time 69199.90
1162 Momenta zeroed out, time 69299.90
1163 Momenta zeroed out, time 69399.90
1164 Momenta zeroed out, time 69499.90
1165 Momenta zeroed out, time 69599.90
1166 Momenta zeroed out, time 69699.90
1167 Momenta zeroed out, time 69799.90
1168 Momenta zeroed out, time 69899.90
1169 Velocities reset to random values, time 69999.90
1170 Momenta zeroed out, time 69999.90
1171 Momenta zeroed out, time 70099.90
1172 Momenta zeroed out, time 70199.90
1173 Momenta zeroed out, time 70299.90
1174 Momenta zeroed out, time 70399.90
1175 Momenta zeroed out, time 70499.90
1176 Momenta zeroed out, time 70599.90
1177 Momenta zeroed out, time 70699.90
1178 Momenta zeroed out, time 70799.90
1179 Momenta zeroed out, time 70899.90
1180 Velocities reset to random values, time 70999.90
1181 Momenta zeroed out, time 70999.90
1182 Momenta zeroed out, time 71099.90
1183 Momenta zeroed out, time 71199.90
1184 Momenta zeroed out, time 71299.90
1185 Momenta zeroed out, time 71399.90
1186 Momenta zeroed out, time 71499.90
1187 Momenta zeroed out, time 71599.90
1188 Momenta zeroed out, time 71699.90
1189 Momenta zeroed out, time 71799.90
1190 Momenta zeroed out, time 71899.90
1191 Velocities reset to random values, time 71999.90
1192 Momenta zeroed out, time 71999.90
1193 Momenta zeroed out, time 72099.90
1194 Momenta zeroed out, time 72199.90
1195 Momenta zeroed out, time 72299.90
1196 Momenta zeroed out, time 72399.90
1197 Momenta zeroed out, time 72499.90
1198 Momenta zeroed out, time 72599.90
1199 Momenta zeroed out, time 72699.90
1200 Momenta zeroed out, time 72799.90
1201 Momenta zeroed out, time 72899.90
1202 Velocities reset to random values, time 72999.90
1203 Momenta zeroed out, time 72999.90
1204 Momenta zeroed out, time 73099.90
1205 Momenta zeroed out, time 73199.90
1206 Momenta zeroed out, time 73299.90
1207 Momenta zeroed out, time 73399.90
1208 Momenta zeroed out, time 73499.90
1209 Momenta zeroed out, time 73599.90
1210 Momenta zeroed out, time 73699.90
1211 Momenta zeroed out, time 73799.90
1212 Momenta zeroed out, time 73899.90
1213 Velocities reset to random values, time 73999.90
1214 Momenta zeroed out, time 73999.90
1215 Momenta zeroed out, time 74099.90
1216 Momenta zeroed out, time 74199.90
1217 Momenta zeroed out, time 74299.90
1218 Momenta zeroed out, time 74399.90
1219 Momenta zeroed out, time 74499.90
1220 Momenta zeroed out, time 74599.90
1221 Momenta zeroed out, time 74699.90
1222 Momenta zeroed out, time 74799.90
1223 Momenta zeroed out, time 74899.90
1224 Velocities reset to random values, time 74999.90
1225 Momenta zeroed out, time 74999.90
1226 Momenta zeroed out, time 75099.90
1227 Momenta zeroed out, time 75199.90
1228 Momenta zeroed out, time 75299.90
1229 Momenta zeroed out, time 75399.90
1230 Momenta zeroed out, time 75499.90
1231 Momenta zeroed out, time 75599.90
1232 Momenta zeroed out, time 75699.90
1233 Momenta zeroed out, time 75799.90
1234 Momenta zeroed out, time 75899.90
1235 Velocities reset to random values, time 75999.90
1236 Momenta zeroed out, time 75999.90
1237 Momenta zeroed out, time 76099.90
1238 Momenta zeroed out, time 76199.90
1239 Momenta zeroed out, time 76299.90
1240 Momenta zeroed out, time 76399.90
1241 Momenta zeroed out, time 76499.90
1242 Momenta zeroed out, time 76599.90
1243 Momenta zeroed out, time 76699.90
1244 Momenta zeroed out, time 76799.90
1245 Momenta zeroed out, time 76899.90
1246 Velocities reset to random values, time 76999.90
1247 Momenta zeroed out, time 76999.90
1248 Momenta zeroed out, time 77099.90
1249 Momenta zeroed out, time 77199.90
1250 Momenta zeroed out, time 77299.90
1251 Momenta zeroed out, time 77399.90
1252 Momenta zeroed out, time 77499.90
1253 Momenta zeroed out, time 77599.90
1254 Momenta zeroed out, time 77699.90
1255 Momenta zeroed out, time 77799.90
1256 Momenta zeroed out, time 77899.90
1257 Velocities reset to random values, time 77999.90
1258 Momenta zeroed out, time 77999.90
1259 Momenta zeroed out, time 78099.90
1260 Momenta zeroed out, time 78199.90
1261 Momenta zeroed out, time 78299.90
1262 Momenta zeroed out, time 78399.90
1263 Momenta zeroed out, time 78499.90
1264 Momenta zeroed out, time 78599.90
1265 Momenta zeroed out, time 78699.90
1266 Momenta zeroed out, time 78799.90
1267 Momenta zeroed out, time 78899.90
1268 Velocities reset to random values, time 78999.90
1269 Momenta zeroed out, time 78999.90
1270 Momenta zeroed out, time 79099.90
1271 Momenta zeroed out, time 79199.90
1272 Momenta zeroed out, time 79299.90
1273 Momenta zeroed out, time 79399.90
1274 Momenta zeroed out, time 79499.90
1275 Momenta zeroed out, time 79599.90
1276 Momenta zeroed out, time 79699.90
1277 Momenta zeroed out, time 79799.90
1278 Momenta zeroed out, time 79899.90
1279 Velocities reset to random values, time 79999.90
1280 Momenta zeroed out, time 79999.90
1281 Momenta zeroed out, time 80099.90
1282 Momenta zeroed out, time 80199.90
1283 Momenta zeroed out, time 80299.90
1284 Momenta zeroed out, time 80399.90
1285 Momenta zeroed out, time 80499.90
1286 Momenta zeroed out, time 80599.90
1287 Momenta zeroed out, time 80699.90
1288 Momenta zeroed out, time 80799.90
1289 Momenta zeroed out, time 80899.90
1290 Velocities reset to random values, time 80999.90
1291 Momenta zeroed out, time 80999.90
1292 Momenta zeroed out, time 81099.90
1293 Momenta zeroed out, time 81199.90
1294 Momenta zeroed out, time 81299.90
1295 Momenta zeroed out, time 81399.90
1296 Momenta zeroed out, time 81499.90
1297 Momenta zeroed out, time 81599.90
1298 Momenta zeroed out, time 81699.90
1299 Momenta zeroed out, time 81799.90
1300 Momenta zeroed out, time 81899.90
1301 Velocities reset to random values, time 81999.90
1302 Momenta zeroed out, time 81999.90
1303 Momenta zeroed out, time 82099.90
1304 Momenta zeroed out, time 82199.90
1305 Momenta zeroed out, time 82299.90
1306 Momenta zeroed out, time 82399.90
1307 Momenta zeroed out, time 82499.90
1308 Momenta zeroed out, time 82599.90
1309 Momenta zeroed out, time 82699.90
1310 Momenta zeroed out, time 82799.90
1311 Momenta zeroed out, time 82899.90
1312 Velocities reset to random values, time 82999.90
1313 Momenta zeroed out, time 82999.90
1314 Momenta zeroed out, time 83099.90
1315 Momenta zeroed out, time 83199.90
1316 Momenta zeroed out, time 83299.90
1317 Momenta zeroed out, time 83399.90
1318 Momenta zeroed out, time 83499.90
1319 Momenta zeroed out, time 83599.90
1320 Momenta zeroed out, time 83699.90
1321 Momenta zeroed out, time 83799.90
1322 Momenta zeroed out, time 83899.90
1323 Velocities reset to random values, time 83999.90
1324 Momenta zeroed out, time 83999.90
1325 Momenta zeroed out, time 84099.90
1326 Momenta zeroed out, time 84199.90
1327 Momenta zeroed out, time 84299.90
1328 Momenta zeroed out, time 84399.90
1329 Momenta zeroed out, time 84499.90
1330 Momenta zeroed out, time 84599.90
1331 Momenta zeroed out, time 84699.90
1332 Momenta zeroed out, time 84799.90
1333 Momenta zeroed out, time 84899.90
1334 Velocities reset to random values, time 84999.90
1335 Momenta zeroed out, time 84999.90
1336 Momenta zeroed out, time 85099.90
1337 Momenta zeroed out, time 85199.90
1338 Momenta zeroed out, time 85299.90
1339 Momenta zeroed out, time 85399.90
1340 Momenta zeroed out, time 85499.90
1341 Momenta zeroed out, time 85599.90
1342 Momenta zeroed out, time 85699.90
1343 Momenta zeroed out, time 85799.90
1344 Momenta zeroed out, time 85899.90
1345 Velocities reset to random values, time 85999.90
1346 Momenta zeroed out, time 85999.90
1347 Momenta zeroed out, time 86099.90
1348 Momenta zeroed out, time 86199.90
1349 Momenta zeroed out, time 86299.90
1350 Momenta zeroed out, time 86399.90
1351 Momenta zeroed out, time 86499.90
1352 Momenta zeroed out, time 86599.90
1353 Momenta zeroed out, time 86699.90
1354 Momenta zeroed out, time 86799.90
1355 Momenta zeroed out, time 86899.90
1356 Velocities reset to random values, time 86999.90
1357 Momenta zeroed out, time 86999.90
1358 Momenta zeroed out, time 87099.90
1359 Momenta zeroed out, time 87199.90
1360 Momenta zeroed out, time 87299.90
1361 Momenta zeroed out, time 87399.90
1362 Momenta zeroed out, time 87499.90
1363 Momenta zeroed out, time 87599.90
1364 Momenta zeroed out, time 87699.90
1365 Momenta zeroed out, time 87799.90
1366 Momenta zeroed out, time 87899.90
1367 Velocities reset to random values, time 87999.90
1368 Momenta zeroed out, time 87999.90
1369 Momenta zeroed out, time 88099.90
1370 Momenta zeroed out, time 88199.90
1371 Momenta zeroed out, time 88299.90
1372 Momenta zeroed out, time 88399.90
1373 Momenta zeroed out, time 88499.90
1374 Momenta zeroed out, time 88599.90
1375 Momenta zeroed out, time 88699.90
1376 Momenta zeroed out, time 88799.90
1377 Momenta zeroed out, time 88899.90
1378 Velocities reset to random values, time 88999.90
1379 Momenta zeroed out, time 88999.90
1380 Momenta zeroed out, time 89099.90
1381 Momenta zeroed out, time 89199.90
1382 Momenta zeroed out, time 89299.90
1383 Momenta zeroed out, time 89399.90
1384 Momenta zeroed out, time 89499.90
1385 Momenta zeroed out, time 89599.90
1386 Momenta zeroed out, time 89699.90
1387 Momenta zeroed out, time 89799.90
1388 Momenta zeroed out, time 89899.90
1389 Velocities reset to random values, time 89999.90
1390 Momenta zeroed out, time 89999.90
1391 Momenta zeroed out, time 90099.90
1392 Momenta zeroed out, time 90199.90
1393 Momenta zeroed out, time 90299.90
1394 Momenta zeroed out, time 90399.90
1395 Momenta zeroed out, time 90499.90
1396 Momenta zeroed out, time 90599.90
1397 Momenta zeroed out, time 90699.90
1398 Momenta zeroed out, time 90799.90
1399 Momenta zeroed out, time 90899.90
1400 Velocities reset to random values, time 90999.90
1401 Momenta zeroed out, time 90999.90
1402 Momenta zeroed out, time 91099.90
1403 Momenta zeroed out, time 91199.90
1404 Momenta zeroed out, time 91299.90
1405 Momenta zeroed out, time 91399.90
1406 Momenta zeroed out, time 91499.90
1407 Momenta zeroed out, time 91599.90
1408 Momenta zeroed out, time 91699.90
1409 Momenta zeroed out, time 91799.90
1410 Momenta zeroed out, time 91899.90
1411 Velocities reset to random values, time 91999.90
1412 Momenta zeroed out, time 91999.90
1413 Momenta zeroed out, time 92099.90
1414 Momenta zeroed out, time 92199.90
1415 Momenta zeroed out, time 92299.90
1416 Momenta zeroed out, time 92399.90
1417 Momenta zeroed out, time 92499.90
1418 Momenta zeroed out, time 92599.90
1419 Momenta zeroed out, time 92699.90
1420 Momenta zeroed out, time 92799.90
1421 Momenta zeroed out, time 92899.90
1422 Velocities reset to random values, time 92999.90
1423 Momenta zeroed out, time 92999.90
1424 Momenta zeroed out, time 93099.90
1425 Momenta zeroed out, time 93199.90
1426 Momenta zeroed out, time 93299.90
1427 Momenta zeroed out, time 93399.90
1428 Momenta zeroed out, time 93499.90
1429 Momenta zeroed out, time 93599.90
1430 Momenta zeroed out, time 93699.90
1431 Momenta zeroed out, time 93799.90
1432 Momenta zeroed out, time 93899.90
1433 Velocities reset to random values, time 93999.90
1434 Momenta zeroed out, time 93999.90
1435 Momenta zeroed out, time 94099.90
1436 Momenta zeroed out, time 94199.90
1437 Momenta zeroed out, time 94299.90
1438 Momenta zeroed out, time 94399.90
1439 Momenta zeroed out, time 94499.90
1440 Momenta zeroed out, time 94599.90
1441 Momenta zeroed out, time 94699.90
1442 Momenta zeroed out, time 94799.90
1443 Momenta zeroed out, time 94899.90
1444 Velocities reset to random values, time 94999.90
1445 Momenta zeroed out, time 94999.90
1446 Momenta zeroed out, time 95099.90
1447 Momenta zeroed out, time 95199.90
1448 Momenta zeroed out, time 95299.90
1449 Momenta zeroed out, time 95399.90
1450 Momenta zeroed out, time 95499.90
1451 Momenta zeroed out, time 95599.90
1452 Momenta zeroed out, time 95699.90
1453 Momenta zeroed out, time 95799.90
1454 Momenta zeroed out, time 95899.90
1455 Velocities reset to random values, time 95999.90
1456 Momenta zeroed out, time 95999.90
1457 Momenta zeroed out, time 96099.90
1458 Momenta zeroed out, time 96199.90
1459 Momenta zeroed out, time 96299.90
1460 Momenta zeroed out, time 96399.90
1461 Momenta zeroed out, time 96499.90
1462 Momenta zeroed out, time 96599.90
1463 Momenta zeroed out, time 96699.90
1464 Momenta zeroed out, time 96799.90
1465 Momenta zeroed out, time 96899.90
1466 Velocities reset to random values, time 96999.90
1467 Momenta zeroed out, time 96999.90
1468 Momenta zeroed out, time 97099.90
1469 Momenta zeroed out, time 97199.90
1470 Momenta zeroed out, time 97299.90
1471 Momenta zeroed out, time 97399.90
1472 Momenta zeroed out, time 97499.90
1473 Momenta zeroed out, time 97599.90
1474 Momenta zeroed out, time 97699.90
1475 Momenta zeroed out, time 97799.90
1476 Momenta zeroed out, time 97899.90
1477 Velocities reset to random values, time 97999.90
1478 Momenta zeroed out, time 97999.90
1479 Momenta zeroed out, time 98099.90
1480 Momenta zeroed out, time 98199.90
1481 Momenta zeroed out, time 98299.90
1482 Momenta zeroed out, time 98399.90
1483 Momenta zeroed out, time 98499.90
1484 Momenta zeroed out, time 98599.90
1485 Momenta zeroed out, time 98699.90
1486 Momenta zeroed out, time 98799.90
1487 Momenta zeroed out, time 98899.90
1488 Velocities reset to random values, time 98999.90
1489 Momenta zeroed out, time 98999.90
1490 Momenta zeroed out, time 99099.90
1491 Momenta zeroed out, time 99199.90
1492 Momenta zeroed out, time 99299.90
1493 Momenta zeroed out, time 99399.90
1494 Momenta zeroed out, time 99499.90
1495 Momenta zeroed out, time 99599.90
1496 Momenta zeroed out, time 99699.90
1497 Momenta zeroed out, time 99799.90
1498 Momenta zeroed out, time 99899.90
1499 Velocities reset to random values, time 99999.90
1500 Momenta zeroed out, time 99999.90
1503 =================================== Timing ===================================
1505 MD calculations setup: 3.90625E-03
1506 Energy & gradient evaluation: 3.76203E+02
1507 Stochastic MD setup: 0.00000E+00
1508 Stochastic MD step setup: 0.00000E+00
1509 MD steps: 4.09539E+02
1512 ============================ End of MD calculation ===========================
1513 CG processor 0 is finishing work.
1514 Total wall clock time 412.992187500000 sec